4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide

C24H30N4O3S2 — CID 41075492

About 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide

4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide (PubChem CID 41075492) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide.

Molecular Properties

• Compound Name: 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide
• PubChem CID: 41075492
• Molecular Formula: C24H30N4O3S2
• Molecular Weight: 486.66 g/mol
• Exact Mass: 486.18
• IUPAC Name: 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide
• SMILES: CCCCOc1ccc(C(=O)NNc2nc(SC)nc3sc4c(c23)C[C@](C)(CC)OC4)cc1
• InChI: InChI=1S/C24H30N4O3S2/c1-5-7-12-30-16-10-8-15(9-11-16)21(29)28-27-20-19-17-13-24(3,6-2)31-14-18(17)33-22(19)26-23(25-20)32-4/h8-11H,5-7,12-14H2,1-4H3,(H,28,29)(H,25,26,27)/t24-/m0/s1
• InChIKey: GGFMDUCGMRLONZ-DEOSSOPVSA-N
• XLogP: 5.59
• TPSA: 85.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.66
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide?

The IUPAC name of 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide (CID 41075492) is 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide.

What is the SMILES notation for 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide?

The canonical SMILES for 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide is CCCCOc1ccc(C(=O)NNc2nc(SC)nc3sc4c(c23)C[C@](C)(CC)OC4)cc1.

What is the InChIKey of 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide?

The InChIKey is GGFMDUCGMRLONZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-5-7-12-30-16-10-8-15(9-11-16)21(29)28-27-20-19-17-13-24(3,6-2)31-14-18(17)33-22(19)26-23(25-20)32-4/h8-11H,5-7,12-14H2,1-4H3,(H,28,29)(H,25,26,27)/t24-/m0/s1.

What are the key properties of 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide?

4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide has a molecular weight of 486.66 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N'-[(12S)-12-ethyl-12-methyl-5-methylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzohydrazide is sourced from PubChem (CID 41075492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).